ethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate

C16H16BrNO2 — CID 102741992

IUPACethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate
SMILESCCOC(=O)c1cc(-c2ccc(Br)cc2)c(C)cc1N
InChIInChI=1S/C16H16BrNO2/c1-3-20-16(19)14-9-13(10(2)8-15(14)18)11-4-6-12(17)7-5-11/h4-9H,3,18H2,1-2H3
InChIKeyRCYIKIQLXPHKNV-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.18
Rot. Bonds3

About ethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate

ethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate (PubChem CID 102741992) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is ethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate
PubChem CID102741992
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Nameethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate
SMILESCCOC(=O)c1cc(-c2ccc(Br)cc2)c(C)cc1N
InChIInChI=1S/C16H16BrNO2/c1-3-20-16(19)14-9-13(10(2)8-15(14)18)11-4-6-12(17)7-5-11/h4-9H,3,18H2,1-2H3
InChIKeyRCYIKIQLXPHKNV-UHFFFAOYSA-N
XLogP4.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate?
The IUPAC name of ethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate (CID 102741992) is ethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate.
What is the SMILES notation for ethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate?
The canonical SMILES for ethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate is CCOC(=O)c1cc(-c2ccc(Br)cc2)c(C)cc1N.
What is the InChIKey of ethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate?
The InChIKey is RCYIKIQLXPHKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-3-20-16(19)14-9-13(10(2)8-15(14)18)11-4-6-12(17)7-5-11/h4-9H,3,18H2,1-2H3.
What are the key properties of ethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate?
ethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate has a molecular weight of 334.21 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate is sourced from PubChem (CID 102741992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).